Oscail and Moilin Update List
Current Version 1.0.12.
15-Mar-06 Ritmol updated and help improved. The program has been tested on Win98, Win2k, Winxp and Winxp64.
2-Mar-06 Improved version of Ritmol. ORTEX line edit mode improved. Tutorials updated.
21-Feb-06 Bug in ORTEX line mode edit fixed Oscail updated.
18-Jan-06 Oscail and Moilin updated. Bug in the GamessQ XYZ file update fixed.
2-Jan-06 Oscail Most recently used job history list function.
Absen CSD data updated and graphics files of CSD bar charts may be written for inclusion in reports etc.
Ortex Some bugs fixed and internal changes made to allow for new functions
Moilin Bug fixes and bond rotate function shows third selected atom's name on status bar
14-Oct-05 Moilin MRU list (most recently used list) function has been added to the Moilin Menu. The eta5 Cp function gives better M C distances. One atom calculations are possible. On screen text has been improved.
ORTEX All Geometry calculations have been improved. SYMMops are clearly selected. Planes calculation may be repeated and all results are written to the GEO file in an improved format. The Q > C option has been improved.
POWUTL Updated, conversion of ING powder format to Unscrambler (Chemometrics Package) ASCII format added and Help improved.
7-Sep-05 Oscail update
6-Sep-05 Version 1.0.7 Bugs fixed in Oscail and Moilin.
24-Aug-05 Ritmol bugfix no other changes
17-Aug-05 Version number corrected no other changes.
16-Aug-05 Version 1.0.6
Moilin updated Atom charges can be added to tinker key files from quantum calculations and some bugs fixed. Ortex updated.
17-Jun-05 Ritmol bug fixed.
16-June-05 Moilin versions X and 9 have been updated. Bugs in molecule fitting and in switching between versions X and 9 have been fixed.
18-May-05 Oscail: Powdis has been updated and several bugs have been fixed. The silicon.ins file has been added to the ins files in \ortex. It can be used to generate a reference powder pattern for checking powder diffractometers. This powder pattern simulation has been added to the tutorials.
Moilin: A folder of organometallic compounds has been added to the library. Some improvments/ fixes have been added to Moilin which include, Iconc - orbital plots including metal d-orbital plots and a bug in Iconc charge iteration. A tutorial which plots the orbitals of ferrocene has been added.
27-Apr-05 Void bug fixed.
26-Apr-05 Oscail and Moilin have been updated.
Oscail The Omit H atom option in Render has been fixed. Chksym has been updated. An INX file is written when a cell is swapped. FORMATS ICSD cif file problem fixed.
Moilin The location of the Moilin scratch directory can be altered. Mopac orbital plot resolution can be adjusted from 32 to 128 steps (64 was the old value and is the default).
Tutorial has been updated.
20-Mar-05 Searching for voids in structures using Void has been improved and the space group table has been updated. The interaction between Void and ORTEX, Pogl and Render has been improved. The defaults within Void have been altered and the operation of the symmetry reduction function (which is required following a full cell search) has been improved. Void help has been updated.
7-Mar-05 Oscail and Moilin have been updated.
ORTEX bug in INS file editing fixed.
In Moilin atom charge labels are available for all quantum mechanical calculations.
New functions have been added to Pogl. If Pogl is run after ORTEX (and fractional coordinates) then the 7 most basic crystal planes may be picked out automatically using transparency. The Atom sizes may be adjusted without using setup. These features are useful in demonstrating the close-packing of spheres and the structures of metals. A tutorial on close-packing of spheres has been added.
11-Feb-05 Oscail Windows explorer button opens windows explorer in the current folder.
ORTEX The word STICK has been changed to LINE thus STICK MODE EDIT is now LINE MODE EDIT. In LINE MODE EDIT atom labels of Q atoms are coloured differently to aid structure solution.
Hard copy dialogs in ORTEX, Moilin and Powdis have been altered to have a more common appearance.
Moilin9 molecule fitting has a mixed molecules detector.
Help files have been updated
31-Jan-05 Oscail ORTEX print/plot dialogs improved to give incrementing filenames e.g. jobname_01.png etc. Absen Ignore reflections below intensity cutoff option added. ABSCALC and Difabs updated and help improved.
Moilin graphics viever/printer included in Moilin download. Print/plot dialogs changed to give incrementing filenames e.g. jobname_01.png and M_O_plot_01 for M.O. plots.
19-Jan-05 Oscail incorrect Ortex version was included in 17-Jan-04.
17-Jan-04 Oscail Ortex and Chksym have been updated. A bug in the Ortex atom rename function has been fixed. Chksym orthorhombic axis swap bug has been fixed. Chksym help has been restored.
14-Jan-05 Moilin has been improved. It is easier to break out of rotation mode when not in display mode. Clicking the screen, hitting any key or clicking any menu item will all stop rotation mode. The use of installed Tinker files has been improved. Moilin will use Tinker files if Tinker has been installed in \program files\tinker and on the same disk drive as Moilin. The Save As function has been improved and it now saves the Tinker key files properly. If a previous version of Moilin was installed after a Tinker installation delete all the files in \exem before installing this version on Moilin.
4-Jan-05 Oscail has a new faster install program with better interaction with windows control panel etc. Help files have been updated.
Many changes have been made some of these are: The files check function in Oscail has been improved and will now "sync" INS and RES files.
Ortex Atom labels have been improved, bugs in the no brackets labels and other features have been fixed.
The delete fragment function has been improved. The line width may be adjusted. Some preferences are stored.
Moilin bond rotation energy profile calculations have a better output format in the GEO file. Moilin9 can ADD.Bonds to a structure.
19-Nov-04 Moilin It is now simpler to get the excellent Tinker molecular mechanics into Moilin modelling. Moilin will use Tinker files if the Windows version of Tinker has been installed on your PC. Install or reinstall Moilin after Tinker on the same disc drive as Tinker and Moilin setup will find the files.
17-Nov-04 Oscail and Moilin updated. Oscail and Moilin have more effective methods of replacing spaces in paths and jobnames with _s. Moilin-X and Moilin-9 has been updated.
8-Nov-04 Moilin-X and Moilin9 updated and some bugs fixed. Moilin-X A specific indication of molecule rotation activity is now on the status bar. Mopac and Gamess optimizations and energy calculations write the energy in kJ/mol to the GEO file. In Mopac and Iconc calculations a comment may be written to the GEO file to allow annotation of the GEO file. Moilin9 can add centroids to structures and moving molecules relative to one another and several other features have been improved.
26-Oct-04 ORTEX and Moilin have been updated. Molecule rotation is now possible in ORTEX Edit Mode and in almost all Moilin modes. Moilin menus/ toolbars have been improved
22-Oct-04 Moilin 12-Oct-04 version had a bug which has been fixed.
19-Oct-04 ORTEX atom labelling in Edit mode improved. Atom labels may remain in place during a delete operation. The quick run through structure solution tutorial has been updated. Shelxs97 has been updated.
12-Oct-04 ORTEX window resize / uncover now tracked in stick mode edit. Atom select improved.
Moilin User levels of Entry, Advanced and Expert replace the default / Advanced options. The tinker driver has been improved to include help with the parameterisation of 4 and 5 membered rings.
7-Oct-04 ORTEX a bug in the atom delete function has been fixed and the XtraLabels function no longer asks for the position of the @@symbol labels.
5-Oct-04 Moilin updated Library and Moilin9 improved
4-Oct-04 ORTEX some new features have been added and much has been improved.
Up to 20 labels of 20 characters each and an editable title may be placed anywhere on the picture. Symbol characters may be added to the end of these labels. This is useful for adding the Angstrom, Ċ, and the degree ° symbols.
PNG bitmaps in resolutions of 2400 x 1800, 1200 x 900 and 800 x 600 are available and are really easy to add to Word documents etc.
The zoom function has been improved it is now accurate and easier to use.
POSL labels have been improved and may now be used in zoom mode.
The information which appeared as graphics text is now on the status line or on dialogs.
The white background is now the default. This makes the coloured atom fill pictures easier to use.
24-Sep-04 Moilin / Gamess the Gamess queue controller was accidently dropped by recent updates
23-Sep-04 Ritmol and Powder programs updated
Moilin updated. Gamess queue control deals properly with jobs optimized in internal coordinates.
16-Sep-04 Oscail, Moilin and Ritmol updated
13-Sep-04 Ritmol an ionic (and covalent) organic crystal structure prediction program has been added to Oscail. The program is available to Molpak users and the download contains Molpak, WMIN and test data. A Ritmol tutorial has been added to the Oscail tutorials.
Oscail updated. Some minor bugs in Pogl fixed.
3-Sep-04 Moilin GAMESS dirver has been improved. It is possible to switch to Gaussian style internal
(Zmatrix) coordinates and have the optimization carried out in internal coordinates with a single mouse click.
A bond rotation profile with relaxation (or partial optimization) can be calculated automatically. It is very easy
to use the IFREEZ(1) = n command. Some details are given in the help and tutorials.
2-Sep-04 Spelling error in CIF fixed was _atom_site_symetry_multiplicity now _atom_site_symmetry_multiplicity Powutl and Powdis updated
13-Aug-04 Moilin and Pogl updated. Outline orbital plots have been changed to partial transparency contour plots.
19-Jul-04 Moilin updated, orbital plotting improved and tutorials updated.
15-Jul-04 Moilin updated, the library has been expanded and tutorials on the visualization of carbohydrates, fats, and the building blocks of proteins and DNA have been added. The vibrational animation function has been improved to avoid the possibility of incorrect orientation. The Powder and Formats programs have been updated.
28-Jun-04 The Moilin-X library has been changed to explicitly cover some of the compounds on the Irish Leaving Certificate Chemistry Course and the tutorials have been updated. Several bugs have been fixed and Oscail has also been updated.
22-Jun-04 Moilin-X Bug in the Save File As function fixed. An advanced option has been added to moilin to allow file opening in and file saving to the Library. The advanced option also alters the way Mk.Bond works between molecules.
17-Jun-04 Moilin-X The File options had a problem which has been fixed.
15-Jun-04 Moilin-X and Moilin9 updated. The IR spectrum calculated by GAMESS is displayed with an adjustable frequency scale factor. The spectrum is also sent to the clipboard and to a HPGL plot file. Moilin tutorial updated. Mopac orbital plotting bug which blocked orbitals other than the HOMO and the LUMO from being plotted (win2k and xp) has been fixed.
3-Jun-04 Moilin Gamess queue improved.
31-May-04 Moilin has been improved. The Gamess interface includes vibrational animation. Several changes have been made to Moilin operations which should make its use more intuitive. The Gamess jobs queue control now writes individual job log files as well as the overall log file. Gamess tutorials have been added.
18-May-04 Setup Win98 problems seem to be resolved Oscail updated.
17-May-04 Ortex Atom fill option works properly for HPGL colour. Bug in SPG.LIB at SG 200 fixed. Formats pdb output modified.
7-May-04 Ortex unit cell axis labels adjustable. Oscail and Oscailf updated some bugs in Oscailf fixed. Pogl translates unit cell properly
15-Apr-04 Oscail updated. Pogl has a translate option to allow centering/zoom to control the border in hardcopy. Moilin Gamess options have been improved to make orbital plots simpler. Moilin Mopac orbital plotting extended to fourth row elements.
6-Apr-04 Rasmov and Render will draw Octahedra and Tetrahedra specified in Pogl. Bugs in Pogl file merge and Oscail tutorials fixed.
30-March-04 Oscail and Moilin updated. The programs should be faster to install.
16-March-04 Oscail updated.
Ortex can now deal with more than 100 symm ops. and a tutorial showing the application of this facility to the structure of b-cristobalite has been added.
Pogl has been improved, it can now display 40 octahedra and tetrahedra and ambident lighting has been added. The interface between Ortex and Pogl has been simplified a unit cell view in Ortex does not block an immediate Pogl view. Render output and Rasmov movies can be based on Pogl input files using the Ortex view position.
3-March-04 Ortex bug in higher symmetry tetragonal space groups fixed. The coordination polyhedral representation of structures has been improved and a bug in the lighting has been fixed. Rutile, anatase and brookite files have been added and a tutorial on their structures has been added.
Moilin has been updated.
25-Feb-04 Moilin has been improved. It can now operate in a simpler stand alone fashion. Its code has been reduced in size and several bugs have been removed. Bugs in Oscail Setup fixed
11-Feb-04 Moilin changes to Gamess functions which provide orbital and electron density plots from dft calculations. POGL and Powder programs updated.
16-Jan-04 Rasmov ring centroids treated as in Render. Moilin and Pogl some bugs fixed. OnLineHelp starts when Setup ends.
14-Jan-04 Moilin-X Rotation about single bonds has been improved. It is now bi-directional. Bond rotation energy profile changed to dihedral specification. The results are presented in native units and relative kJ/mol. A consistent approach is provided across Tinker, Mopac and Gamess. Moilin-9 the alter geometry function now includes dihedrals.
8-Jan-04 Pogl polyhedra lighting improved.
7-Jan-04 Many changes. Pogl will add octahedra and tetrahedra about atoms bug in unit cell fixed.
Moilin can add single unattached atoms to the display. Interface to Gamess now includes dft options and Mopac interface improved.
Formats CIF to INS conversion improved to allow for CIF from Cambridge data base.
ORTEX SEL.Frg. function improved assemble to fragment function puts broken molecules together.
Absen updated with Cambridge data from end of 2003.
17-Dec-03 Moilin updated better Gamess, Mopac and Iconc actions.
11-Dec-03 Moilin Gamess DFT functions added.to aid beta testing of PC-Gamess. Bug in centroid removal fixed.
Pogl Zoom bug fixed.
5-Dec-03 ORTEX Changes have been made to Edit Mode. A new centroid function has been added and the Fragment operations have been improved and expanded. Up to 9 centroids may be added in a single ORTEX run these are intended to make the study of pi-pi and CH-pi interactions easier. The Fragment operations have been extended. Sequential Fragment delete operations no longer cause problems and two new functions (1) apply symmop to fragment and (2) auto assemble to fragment have been added. A tutorial on this latter function has been provided.
Render has been modified to accomodate the drawing of dashed bonds between the centroids without drawing the centroids.
24-Nov-03 ORTEX background colour switching improved. RASMOV option to set the number of movie loops added.
POWDIS improved white / black background switching now similar to ORTEX
Moilin Mopac MO plotting simplified
17-Nov-03 Oscail Save as ptest ignored if jobname is ptest.
ORTEX on screen text improved.
Formats and Powutl and Powdis updated
Moilin bond rotation profile simplified and available for Tinker (MM2/3) and Mopac.
Tutorial on the use of bond rotation profile added.
11-Nov-03 Moilin bug in Edit.GEO function which locked the program fixed
10-Nov-03 Oscail bug in File check function fixed.
ORTEX a Q to C and atom unique number function has been added to ORTEX options. The colour of renamed atoms when using a white background has been improved.
A new structure solution tutorial has been added to Oscail Tutorials.
Moilin building trigonal (sp2) atoms improved. Edit.GEO added to the main menu and Iconc interface improved.
30-Oct-03 Oscail spaces permitted (but not encouraged) in folder names Oscail Tutorials updated.
ORTEX bug in some hexagonal space groups fixed.
Moilin bug in centroid removal (an Iconc option) fixed.
23-Oct-03 Oscail, Oscail tutorials may be downloaded and installed on your PC. They can then be called from the Oscail menu. Formats updated to improve portability of output files.
Moilin the Iconc Bond Scan function has been improved. Tutorials on the calculation of Morse type curves for F2 and "He2".
16-Oct-03 The programs ICONC and INPUTC from Professor Gion Calzaferri which allow extended Hückel calculations for transition metals have been added to the Moilin download. Moilin can drive ICONC and INPUTC. The help provided on the use of ICONC is limited at the present. Render has a more eleborate scaling of charge coloured pictures. Oscail and Oscailf have been upgraded.
9-Oct-03 Moilin has been had some new features added. Powutl has been improved the powder pattern simulation has had a few bugs removed and the powder pattern compare function is now more effective. Oscailf (the lite version) has had a bug in the history list function fixed. Oscail and Oscailf have been updated.
Oscail tutorials have been extended to cover simple Moilin modelling operations.
4-Sep-03 Bug in Rasmov fixed
3-Sep-03 Oscail Moilin and Render updated. It is now easier to get plots of atoms coloured by charge and sized and coulured by spin density using Moilin / Mopac.
1-Sep-03 Molecular Modelling improved. Pictures of molecular orbital density computed by Mopac are plotted by Pogl. Moilin and Oscail updated
13-Aug-03 Moilin-X improved and Moilin Help updated.
8-Aug-03 Molecular Modelling Software updated. Moilin-X interfaces with Tinker, Mopac and Gamess. Mopac6 with PDDG is included with the Moilin download. Both Moilin versions can now call exch other and several features in Moilin-X have been improved.
9-Jul-03 POWUTL updated, powder patterson compare function gives a second more selective match index.
Moilin-X and Moilin-9 updated, The path to the Tinker files \exem is no longer needed in the general search path. Moilin-9 has much improved bond distance and bond angle altering function. This function is suited to setting for example all the C-H bonds of a particular type to the same distance.
1-Jul-03 Bug in Setup fixed. Moilin-X and Moilin-9 updated and Helpfile for Moilin Updated. Moilin-X has been improved to make its operation more intuitive.
15-Jun-03 Help files for all programs have been changed to "OnLineHelp". Ortex and Oscail have been updated.
9-Jun-03 Moilin updated. There are now two versions of Moilin. The program started using the Oscail toolbar M button has a simpler GUI and rendered graphics with hardcopy output. It is intended for student use. The Moilin started using the Roinn 2 tab is more advanced with molecular fitting and move molecule relative functions.
Oscail has been updated and the excellent program ROTAX which can help to deal with twinned crystals has been added.
Ortex has been updated and some potential bugs have been fixed. The background may be black or white.
14-May-03 Pogl Transparency model altered and it now works in hardcopy on Win2k/xp
9-May-03 The powder programs Powutl and Powdis have been updated and some bugs fixed. Powutl has options to compare powder patterns and compute a match index and to turn ING files into pseudo UV-vis spectra for use with Chemometrics
Pogl atom emphasis has been improved it can now be applied to the first n atoms.
22-Apr-03 Oscail Purge all derived file types may be deleted in one go.
Pogl faster response and adjustable atom de-emphasis transparency.
Chksym Monoclinic ac axis swap has been added.
14-Apr-03 Pogl split bonds and atom emphasis added.
2-Apr-03 Pogl view distance / perspective adjustable and faster molecule rotation. Some bugs fixed
24-Mar-03 Jobname and Path length increased to jobname of 20 characters and a path of 160 characters. All programs recompiled. Several minor bugs. Dash length in Pogl is adjustable.
10-Mar-03 Pogl improved. Bond misdirection fixed, dashed bonds / contacts generated in ORTEX now rendered in Pogl, labelled atom display and high resolution Hardcopy/Print of 2400x1800, 1200x900 or 650x450 options.
3-Mar-03 Oscail version X. Several changes. Pogl provides rotatable rendered graphics using output from ORTEX or Moilin. The atom colours are used as defined for the existing Render (Raster3D). The colour map may be switched while the program runs. The performance depends on the OpenGL performance of your PC's graphics system. Several hundred atoms may be rotated rapidly using the latest PCs.
All of the programs now have a more consistent treatment of window/dialog close requests and misadventure is less likely. Several bugs have been fixed.
ORTEX Type 2 H-Bonds / Contacts remain blue in stick mode
29-Jan-03 ORTEX atom fill improved, Render H atom size, default size .04 now clearly visible and more compact compilation of Render (10 MByte smaller).
21-Jan-03 ORTEX and Render updated. Minor bug in ORTEX which set the default Type-2 H-bond type to 11 fixed. Rendered output retains Specific Bonds when NO bonds is selected. This is useful when generating pictures of close packed lattices.
14-Jan-03 ORTEX update of 13-Jan-03 did not include the correct ORTEX version
13-Jan-03 ORTEX Lattice Auto Expand function improved. Leakage of H-bonds/contacts into a bonds expand has been fixed and an Auto Expand Active indicator has been added to the main Lattice Pack dialog.
10-Jan-03 ORTEX update
8-Jan-03 ORTEX bug in Type 2 H-bond specification fixed
6-Jan-03 Oscail Purge function added which will remove unwanted files and file types listed in purge.def from the current directory and/or all the directories in the history list. An Edit Purge.def function has been added to the edit command.
ORTEX bug in bond type for Type 1 H-Bonds / Contacts fixed
3-Dec-02 ORTEX minor changes.
2-Dec-02 ORTEX further changes to file and screen output. Web tutorials on H-Bonding and Lattice contacts.
29-Nov-02 ORTEX Several changes which make the lattice extend function better. The drawing of dashed H-Bonds / contacts has also been improved. The end of file on exit error bug has been fixed. Oscail updated
15-Nov-02 Oscail Help updated
ORTEX improved facilities for the expansion of the crystal lattice have been added. The method for generating dimers / trimers has been replaced by a more powerful procedure which can expand the lattice using chemical bonds or H-bonds / contacts. The asymmetric units generated may be added to the display one at a time until sufficient has been generated. Asymmetric units may also be deleted one at a time.
Render has also been updated to permit the drawing of dashed bonds between atoms in a more general way. Symmetry can be used to draw dashed bonds between asymmetric units only.
Oscail has the facility to use ORTEX output as input with thermal parameters or with symmetry labels.
POWUTL 2theta lower limit in calculated powder patterns is adjustable.
4-Nov-02 Void bug which caused problems for unit cells with angles far from 90 fixed. Oscail updated
22-Oct-02 ORTEX GEO file format improved to aid easier assembly of molecules which are split up. CIFTAB updated Absorption correction improved.
14-Oct-02 Oscail can start IrfranView directly, SETUP has been improved and should get the Oscail Icon onto the desktop in Win2000 and WinXP. Some bugs in SETUP have been fixed.
26-Sep-02 Wxdssx updated for latest XDS version
24-Sep-02 Absen updated, GETSPG can be run directly from Absen. The Tutorial data sets have been updated. The GIFs are clearer and the hints have been improved.
7-Aug-02 Bug in Rendered VDW H atom size fixed
6-Aug-02 Rendered pictures can be coloured by atom charge (List of charges from Gaussian98 or equivalent required). A colour scale is provided
ORTEX possible bug in centroid generation fixed
17-Jul-02 POWDIS improved. If two patterns are Compared and a noise level is or has been defined (which is suitable to both patterns an ERR for the compare is computed and written to LST. A Reset function has been added which removes the second pattern, this allows several Compares to be made. Other changes to Oscail which will help POWDIS operations are
There is a button on the Oscail toolbar which will start POWDIS
The Save as Ptest and Switch to Ptest buttons will also copy POWDIS ING files
The Save As button will also work for ING files.
ORTEX bug encountered in reading Moilin files fixed
3-Jul-02 ORTEX Editing of INS files leaves REMs intact and shaded fill rotation improved. POWUTL improved.
ABSEN An option to reduce the CUT barriers has been added and the help file has been updated.
20-Jun-02 ORTEX and Moilin now call Render without exiting. Molecular fitting improved and Help files updated
14-Jun-02 Moilin has had a molecule fitting function added. The results can be used directly by ORTEX and Render. Help with complex ORTEX cases is given in Moilin help.
27-May-02 CHKSYM updated. The program can be used to check the UNIT CELL alone using a simplified INS file containing no atoms.
23-May-02 ORTEX POSL improved and Unit CELL labels now the default. The number of crosshatch atoms option has been repaired. The HPGL WORD import filter colour translation has been added to 0 - a, 0 - b and 0 - c.
7-May-02 CHKSYM CELL type test improved and output updated. ORTEX redundant " FVAR" etc.added to INS after Shelxs removed. ABSEN intensity limit may be applied to reflection intensity.
22-Apr-02 Oscail updated GENINS improved ATM file incorporation improved. MOILIN updated
8-Apr-02 CHKSYM Verbose output improved. POWDIS Compare function can load a file from any dir.POWUTL updated
28-Mar-02 Moilin Save rotated coordinates and move origin to atom added.
27-Mar-02 Bug in GENINS which dropped the last UNIT number fixed.
21-Mar-02 Oscail some bugs fixed Moilin updated.
21-Feb-02 Absen ORTEX and MOILIN improved SETUP updated. The return to stick mode button in ORTEX will override other functions
6-Feb-02 Moilin updated
4-Feb-02 ORTEX Mouse down molecule rotation changed. Atom fill mode added which draws atoms at covalent radius size. Symm op list added to GEO file.
Raster3D Rendered output has been improved. There are now three basic options Bonds only, Atoms and bonds and VDW Space Fill.
31-Jan-02 SHELXS97 updated
30-Jan-02 Void - the version of the 28-Jan-02 had an error this has been fixed.
28-Jan-02 Oscail - Save INS as and Save as PTEST actions detect crystallography / moilin action in the current directory and INS and HKL or INS XYZ and KEY files are saved.
GETSPG and GENINS If any of the seven Trigonal space groups for which rhombohedral and hexagonal settings are possible are selected then the choice of setting is offered. The Space group symm ops have been updated.
ORTEX, VOID and CHKSYM have been updated
Moilin has been improved Atom size and bond width are adjustable with track bars.
18-Jan-02 Oscail has toolbar buttons for ORTEX, Moilin and RENDER. The rendering actions (including RASMOV) will run ORTEX if no view matrix is detected. Hydrogen atoms are better detected in ORTEX, RENDER, RASMOV and Void. POWUTL improved.
7-Jan-02 Oscail bug which stopped file open cancel button from working fixed and other changes. The graphics only version of Oscail updated.
3-Jan-02 CHKSYM for checking lattice and space group symmetry has been added to the system. Test examples are provided and described in the help file. This program will also allow axis swapping and atom translations. All unit cell and axis swapping may be applied to a HKL file if one is present.
Setup The program has been automated and it can optionally add Oscail file association to the windows registry for INS, HKL and ATM files.
Oscail Save as Ptest, Switch to Ptest and PFE buttons added. File added to the Menu ans Save as action improved.
ORTEX Mouse Button Down structure rotation and SVG graphics have been added. Several other changes.
FORMATS MDL MOL file format added and defaults improved.
ABSEN updated and the space group list has also been updated.
POWUTL Generation of Powder patterns from Shelx INS, HKL and FCF files has been improved
All programs have been recompiled with larger stack sizes in some cases.
26-Sep-01 ORTEX The top of the LISTU.INS file is the same as the parent INS file.
Oscail the SA button has been improved it cannot copy to the current job name.
FORMATS CIF to INS improved
CIFTAB has three common Hydrogen LS options for addition to CIF.
12-Sep-01 ABSEN improved. The listing of reflections which should be absent under a condition is simplified and the LST file has been improved. Oscail has been updated
7-Sep-01 FORMATS and ABSEN updated
3-Sep-01 ABSEN, GENINS and GETSPG updated
31-Aug-01 GENINS updated
30-Aug-01 ORTEX updated computes centroid coordinates for atoms in PLANES. FORMATS, GETSPG and POWUTL updated. File for Render can add up to 6 transparent Lattice Planes to a CELL.
8-Aug-01 Shelxl speed test on 1.4GHz Pentium IV results show that it is more then twice as fast as a 1.0GHz Pentium III.
28-Jun-01 File for Render has separate bond styles for specific bonds added using the PMASB command. This allows any bond in a molecule to be emphasised. Possible ORTEX bug fixed. Perspective in ORTEX and File for Render adjusted.
25-Jun-01 Oscail has a more "Windows" like action. The Directory selection Button now allows the Jobname to be selected in addition to the directory.
POWUTL can read FCF (LIST 4) files and hemisphere expansion is optional.
14-Jun-01 POWUTL three new formats added to the HKL to ING conversion. VOID bug in the symmetry reduction applied after a full CELL search fixed. FORMATS and GETSPG updated. Occasional bug in RENDER fixed.
8-Jun-01 GETSPG altered to allow viewing of SYMM ops for chosen space group. POWUTL updated.ORTEX an option which will push all atoms inside the CELL has been added
The button in Oscail which starts explorer now works with WINNT and WIN 2000.
The program WXDSSX (seperate download) is available for conversion of XDS output files (XDS_ASCII.HKL) to SHELX HKL files. Minor change to Absen.
24-May-01 CIFTAB adds data completeness to the crystal data table. A choice of two data collection setups is also offered. These are in REF1.PCF and REF2.PCF.
Reduced version of Oscail (graphics and file conversion only) is available (<5Mbytes) This version can be used to examine and obtain pictures of structures contained in INS, XR, PDB and CIF files. This version does not include data reduction or structure solution.
ORTEX H-atom colour bug corrected in Print Manager output (direct printing).
18-May-01 File for Render options improved. The defaults give automatic control of the border when perspective is used.
11-May-01 ABSEN Lattice type filter added to CSSR bar charts. Results in LST file. Oscail, FORMATS, GETSPG and VOID updated. ORTEX WORD hpgl import pen colour translation added. SHELXS86 updated due to a recent P21/a case where SHELXS86 found the correct direct methods solution both with and without the knowledge that a S atom was present. The final wRr2 was 10%. SHELXS97 gave no solution.
25-Apr-01 RASMOV, Oscail, GENINS and GETSPG updated.
23-Apr-01 RASMOV can rotate about an atom. The mean non-H volume calculation uses the SOF value.
20-Apr-01 Version 9 Oscail can be started by file association. Minor changes to several programs and Help files..
8-Apr-01 Oscail file and cell check function improved and mean volume per non-H is calculated if ZERR is in INS. FORMATS updated.
28-Mar-01 ORTEX, RENDER and RASMOV now read INS files with the '=' continuation code at any position after column 19 in the atoms input. Oscail file and CELL check will now work with the jobname TEST.
16-Mar-01 A Specific Bonds command PMASB n m similar to the PMAHB command for H-bonds has been added to the File for Render options. Perspective in Render has been adjusted to improve label positioning.
13-Mar-01 Perspective in rendered output has been altered. A perspective view similar to ORTEX is now the default. Extra cells may be added up to a 2 x 2 x 2 block.
1-Mar-01 ORTEX delete fragment function improved and ESD on bonds/angles restored.
22-Feb-01 FORMATS and ABSEN updated.
19-Feb-01 ABSEN Space Group statistics have been updated to the end of 2000. Bar charts of entries by crystal system and space groups in frequency order have been added. ORTEX pen numbers in HPGL colour files are mapped directly to the 15 ORTEX colours in ORXWCOL.DEF. GENINS, GETSPG and FORMATS produced REM statments which caused SHELX to give the "Atoms not allowed here" warning. This has been fixed.
13-Feb-01 ORTEX pen numbers in HPGL colour files are mapped to the atom colours in orxwcol.def as
described in Oscail help. FORMATS CIF to INS improved. GENINS updated.
9-Feb-01 The file check function in Oscail has a unit cell check function. This function will reduce and then
expand the current cell. FORMATS the CIF to INS functions have been improved. A CIF with multiple
structures is detected and may be split into separate CIFs.
26-Jan-01 ORTEX has been tested with large structures against its atom limit and some bugs have been fixed
FORMATS PDB to INS conversion has been improved. GETSPG is easier to use as it now adds/replaces
SYMMops in INS and INX files.
22-Jan-01 FORMATS The CIF to INS conversion has been replaced by a new routine which has worked
on CIFs from several different sources. The PDB to INS conversion routine has also been replaced.
ORTEX The routine which ORTEX uses to calculate ESDs on distances and angles if a CIF is detected
has been improved to avoid a crash on CIFs which it cannot understand.
8-Jan-01 Void, ORTEX and Render, Void has been improved, ORTEX can provide a voids only display this is useful for examining the water channels in proteins for example. File for Render and ORTEX have similar C* N* O* as C N O functions which improve atom recognition in protein INS files.
18-Dec-00 ABSEN and GENINS updated. It is possible to proceed from ABSEN directly to GENINS. Some defaults have been altered. POWDIS and POWUTL updated. The zoom function in POWDIS adds a either an 0.1 0.5 or 1.0 calibration to the plot.
13-Dec-00 GENINS improved and PFE Help restored.
1-Dec-00 GENINS and CIFTAB updated.
29-Nov-00 Analytical Absorption Correction has been added. XCAD will add direction cosines to the HKL file produced on data reduction of CAD4 data. A 32bit windows version of SHELX76 will produce a file of transmission coefficients. PSICALC has been replaced by ABSCALC. ABSCALC can then correct the HKL file and refinement can continue with SHELXL97. The procedure is very easy to use. Oscail and CIFTAB have also been updated.
20-Nov-00 VOID, SYMMOL and MOILIN updated
17-Nov-00 ORTEX 8c a few bugs removed and all array alignments and bounds checked. All non-fatal array bounds overruns replaced with 100% compliance routines. In the past apparent array overruns were in common use to simplify loops. These changes simplify current and future development.
9-Nov-00 Molecular Modelling Software Moilin a molecule builder/viewer and front end for Tinker is available.
6-Nov-00 ORTEX bug which caused ORTEX to drop the HKLF instruction when editing Shelx files fixed.
31-Oct-00 ORTEX SYMM op labels can be added to the first atom in each asymmetric unit.
26-Oct-00 ORTEX and FORMATS - The atom number limit has been increased to 5000. Atom size in ORTEX stick mode is adjustable on the setup dialog.
18-Oct-00 ORTEX a bug which prevented more than 7 specific asymmetric units to be added has been fixed. More than 40 additional specific asymmetric units may be added. The instructions for the addition of H-bonds Type 1 have been improved.
16-Oct-00 Oscail and FORMATS have been updated. The file check function in Oscail can add or remove atom decade counting comments to INS files. This is helpful when the PMAHB command is being used with RENDER.
9-Oct-00 ORTEX and RENDER have been improved. A TITLE (the title from INS) may be added to ORTEX plots and the label layer for RENDER written by ORTEX has been improved. If a title has been used in ORTEX it will be sent to RENDER.
CIFTAB has optional ESD rollup, Two bonds per line and two angles per line. Trailing and occasional missing table delimiters have been fixed.
Void a bug has been fixed and the search is 3% faster.
2-Oct-00 RASMOV The default settings now lock the initial view paramaters. A bug which led to all valid atoms in the INS file being used has been fixed.
28-Sep-00 The graphics viewer IrfranView is now included in the all in one download
by kind permission of Irfran Skiljan. If you are not an academic user then you should get your own copy of IrfranView.
Oscail Jobname is restricted to characters from a to Z or 0 to 9 (case does not matter). A File Check function has been added to Oscail.
PSICALC has been improved any profile may be rejected and hardcopy of raw profiles is provided.
CIFTAB and FORMATS have had minor changes.
SETUP had lost track of the Oscail icon this should now appear on the desktop for WIN95/98.
11-Sep-00 The free graphics viewer Irfranview is now the default viewer. Further
details on the download page and in help.
8-Sep-00 Adjustable quality JPEGs are now the default output from RENDER
29-Aug-00 ORTEX minor change RENDER tiff files improved.
18-Aug-00 RENDER Better outline font for atom labels.
17-Aug-00 FORMATS ATM to INS conversion improved
17-Aug-00 ORTEX and RENDER Labelling of rendered pictures is now possible. The POSL labels may be added to rendered TIF GIF and BMP files.
10-Aug-00 ORTEX the fragment delete function has been replaced by a more satisfactory one. The delete and rename functions are easier to use in that when possible an INS update is the default. This should make editing of SHELX files easier.
28-Jul-00 CIFTAB updated to include absorption correction and some ESD rollup.
25-Jul-00 ORTEX Clipboard pictures improved.
24-Jul-00 Oscail A Save As option has been added to Oscail. This will copy the existing INS file to a new name. This option is added to provide "protection" for INS files.
ORTEX A picture may be sent to the Clipboard, the 2500 atom limit in ORTEX had a bug which has been fixed.
FORMATS INS overwrite now possible and changes have been made to remove some minor bugs.
4-July-00 ORTEX Point Group identification using the SYMMOL program from Tullio Pilati and Alessandra Forni has been added. RASMOV has been modified to allow movie making from a series of files MV01.INS MV02.INS.
23-Jun-00 Problems with missing Help files fixed.
Software tested with WINDOWS 2000 professional. No problems were found.
9-Jun-00 FORMATS updated changes to formats of XYZ and ATM files.
Minor internal change to ORTEX.
25-May-00 ORTEX Add DIFF MAP peaks limit increased to 64
CIFTAB Needle added to the list of crystal shapes, FORMATS updated.
5-May-00 ORTEX Bug in POSL H-atom switch fixed
3-May-00 Bugs in Oscail and GENINS fixed.
20-Apr-00 ORTEX POSL Atom Labels on H improved.
18-Apr-00 ORTEX POSL Atom labels have been extended to H atoms.
13-Apr-00 Oscail, ORTEX, RASMOV and RENDER have been updated.
The sections which read .INS have been made more robust and less prone to error.
10-Apr-00 ABSEN deals with non standard setting of SG 205 and a utility
AXSWAP can be used to switch h,k and l for testing purposes.
Oscail DIR history list managment improved.
RENDER will display VOIDS as normal atoms or transparent spheres.
7-Apr-00 ORTEX The complete dimer function will now also complete a trimer.
The HKLF instruction is retained in all edited .INS files produced by ORTEX.
VOID A minor improvment has been made in the Restart function.
3-Apr-00 VOID has been improved. VOID is now more than Z times faster using
an asymmetric unit based search. This is currently available for Space Groups
from 1 - 100. Oscail, ORTEX and VOID have been updated.
28-Mar-00 ORTEX and ABSEN. Reciprocal lattice visualization has been
added. Files of HKL and zero level reflections written by ABSEN can be
viewed in ORTEX.
21-Mar-00 Render and Oscail. Render can write .GIF and .BMP files
15-Mar-00 Oscail and ORTEX. Oscail detects the presence of a
packed lattice or Protein Calpha in ORTEX output and automatically
offers .INS or ORTEX output as input to File for Render and RASMOV.
13-Mar-00 ORTEX Switching between modes has been improved.
The keys a e and s and the cursor keys will switch between modes.
Details are in the help file.
29-Feb-00 Bug in trigonal part of the Space Group Table fixed.
Some redundant files removed from all in one download.
28-Feb-00 ORTEX, RASMOV, File for RENDER. The protein Calpha function has
been improved. Further automation has been added to RASMOV. The
program writes a small movie.htm file containing the movie and will
start the movie directly using either the browser or movie.gif. The latter
requires that some animation software be on the system.
ORTEX Atom delete has been improved. The fragment delete
function has also been improved. It can only be used if no hydrogen atoms are present.
24-Feb-00 VOID bug in Examine function fixed.
23-Feb-00 VOID a program for the location and display of voids in
crystal structures has been added to Oscail's list. RASMOV and File for
RENDER improved (dash length adjustable). ORTEX deals with protein
C-alpha in an improved fashion.
21-Feb-00 RASMOV improved. It is three times faster then 18-Feb-00
and .GIF quality has been improved.
18-Feb-00 ORTEX and RASMOV updated
16-Feb-00 RASMOV movies now fully automated with the inclusion
of a version of Whirlgif. ORTEX Protein functions added to RASMOV and
File for Render updated.
11-Feb-00 ABSEN Space Group choice R3 vs R3/c and R-3 vs R-3/c
is now correctly dealt with for data sets which have no 0kl reflections.
RASMOV/BATREND auto movie making is now easier. A .GIF writer
has been added.
19-Jan-00 ORTEX a final problem with Type 2 H-Bonds fixed
An option to translate input coordinates which was in ORTEX 6 has been
added to ORTEX 8.
12-Jan-00 ORTEX bug in defaults for Type 2 H-Bonds fixed.
7-Jan-00 File for Render and Render improved. Transparent adjustable VDW
spheres added to File for Render. Render is less prone to errors.
Rasmov, Batrend and the Help Files have been updated.
4-Jan-00 Oscail and Oscail Help updated
1-Jan-2000 FORMATS has been improved. A test for chemical compliance
has been added to .INS to .XR, .PDB, .ATM and .XYZ. .XYZ is a Cartesian
coordinate file which can be used for input to Gaussian 98. All of these
conversions also have remove atom numbers and use unique atom numbers
options. The chemical compliance test ensures that all atoms can be correctly
recognized by other software.
14-Dec-99 Minor changes to File for Render (Rastep)
8-Dec-99 ORTEX help upgraded. Minor changes to Oscail, XCAD etc.
30-Nov-99 SHELXL Speed / Benchmarks page updated with data from
16-Nov-99 Oscail bug which tended to start PFE in the wrong directory fixed
15-Nov-99 ORTEX Redunt mouse click removed from Stick mode Edit.
11-Nov-99 Missing Toolbar Icons Bug fixed Oscail and ORTEX updated.
This bug was caused by Internet Explorer 5.
This update is for the All in one Download only.
4-Nov-99 ORTEX updated, minor bugs which caused the stick mode
to go "blue" after H-Bond 1 addition fixed.
1-Nov-99 ABSEN updated. Space Group relative frequency Barcharts
added. GENINS and GETSPG updated. ORTEX updated.
28-Oct-99 Setup problem fixed. A file which was set to read only in
an earlier version caused the problem. GENINS and GETSPG updated
minor changes to ORTEX. The cursor moves into dialog entry fields
in a more systematic fashion.
25-Oct-99 ORTEX Version 8a.
Bug in ORTEX symmops for higher symmetry Space Groups which arose
when new .ORT symm op format was added has been fixed.
New simpler .INS Editing. The new Update command is much easier
to use than Old.INS was. More detail is available on the Status Line.
ORTEX Help has been updated.
19-Oct-99 Bug in GENINS fixed.
15-Oct-99 Oscail, RASMOV and SETUP updated.
A .BAT file is provided for use when SETUP fails.
1-Oct-99 GENINS, SHELXS86 and updated SHELXS97
Tutorial and Sample Data sets updated. Hints and .GIFs added.
A link to Microsoft HLGL32.exe import filter for Office/WORD etc
added to the ORTEX page.
24-Sep-99 Difabs test files replaced (zdifabs.exe only)
23-Sep-99 All in one download Setup puts help files where windows
help finds them easily. The Oscail .TIF view function will look for Paint Shop Pro
and then LVIEWPRO and if neither are found file type
association is used to try to open the .TIF. See Oscail Help for details.
17-Sep-99 All in one download Setup now backs up \orxcol contents.
13-Sep-99 Files missing from ORTEX 8 download (456108 bytes) replaced.
1-Sep-99 Oscail and ORTEX Version 8
Oscail has a Toolbar with some new functions including Directory History List,
run Windows Explorer and other Windows programs.
ORTEX Many changes. Some of these are
Input .ORT file format improved. SYMM OPS are numbered and in
standard format. This makes it easier to identify particular
Toolbars have been added to the three modes of operation.
Among the changes within ORTEX are the following
Lattice Pack - All or specific SYMM OPS (up to a total of 4) may
be applied. A colour by SYMM OP option has been added to Setup.
Unique atom fill patterns (10) with hidden line removal are an
alternative to standard ORTEP types. These patterns may be assigned
globally and specifically.
Bond Types are now easier to use and dashed contacts added using
the mouse may have different numbers of dashed lines.
19-Aug-97 RASMOV bug in rasmov fixed centroid function added
See the Ferrocene example spinning 30 deg steps
16-Jul-99 ORTEX POS.L options improved.
9-Jul-99 PSICALC information and results added to webpage.
8-Jul-99 ORTEX bug which caused the program to hang if the last
atom in the list was deleted has been fixed.
7-Jul-99 Bug in Oscail (POWDIS activation) fixed
6-Jul-99 PSICALC for PSI scans using CAD4 data
There are currently problems for WIN95 users with the
SETUP program for the all in one download when it operates
on a single disk drive (i.e. from C: to C:). WIN98 is o.k.
2-Jul-99 All in one Download with standard type windows setup available.
28-Jun-99 Oscail - FORMATS updated.
23-Jun-99 Oscail - FORMATS interface fixed. The .CIF to .INS conversion
now works from Oscail. Oscail help updated.
23-Jun-99 Oscail - Minor change to FORMATS and Oscail help. The .CIF to .INS
conversion is now only possible from a FORMATS direct run.
22-Jun-99 Oscail - FORMATS .CIF to .INS improved using a modified version
of CIF2SX from L.J. Farrugia. However if FORMATS .CIF to .INS is
required run FORMATS Directly not from Oscail (this will be fixed).
21-Jun-99 ORTEX Centroids generation clash with Covalent Bonds now
17-Jun-99 Oscail and FORMATS. The .CIF to .INS conversion
reads the SYMM ops from the .CIF rather than the .SYM file.
RENDER and RASMOV have been upgraded. File for Render
can use any of three editable colour maps.
9-Jun-99 ORTEX two minor bugs Find four character atom names
and warning on attempted use of .INS overwrite when AFIX
present improved. Oscail updated.
3-Jun-99 Oscail has been updated to include DIFABS Version 7.
DIFABS now offers the option of backing up .HKL and using .NEW.
Oscail has an option to restore .HKL from backup.
ABSEN has been updated and an example of a job with a non-standard
orthorhombic setting has been included.
28-May-99 SHELXL97 and SHELXS97 updated. Scratch file opening
improved and window resize/expose now monitored.
27-May-99 466 Celeron looks good for Shelxl .
13-May-99 ORTEX POS.L pick mode starts out with no visible labels
this makes it easy to label just a few atoms.
10-May-99 ORTEX The fragment delete function in STICK MODE EDIT
has been restored. This function is very useful when building part
of a lattice. Some minor bugs have been fixed.
6-May-99 Bug fix for CSSR .INS download error (misplaced UNIT) extended
to File for Render (Rastep).
6-May-99 Cell axis swap advice bug when transforming Orthorhombic
fixed. Programs ABSEN, GENINS and GETSPG updated (Oscail download).
4-May-99 Oscail stores the last ten Jobnames.
ORTEX LIST.CON output now in the .GEO file, Non-positive
definite atoms warning improved converted to isotropic and other
File for Render allows one colour or split colour bonds.
Non-positive definite atoms warning improved converted to isotropic.
OscailP stores the last ten Jobnames.
27-Apr-99 XCAD7 possible bug in application of attenuator factor fixed.
23-Apr-99 Render Bug encountered when drawing large protein unit cells
fixed. Minor changes to File for Render (Rastep).
22-Apr-99 Version 7e of OscailP, POWDIS and POWUTL.
POWDIS has been improved in several ways. The Y axis is
labelled and peak labelling is much simpler etc.
PFE editing of the .LST file is on the OscailP menu.
19-Apr-99 Version 7e Oscail and ABSEN GENINS FORMATS GETSPG updated.
A tetragonal P-421c example am60 has been added to ABSEN.
ORTEX File for Render and RENDER. ORTEX and File for Render altered to
make Protein C-Alpha available in Rendered output. Render has been
increased to deal with larger systems.
Shelxs and Shelxl have a review screen output function.
6-Apr-99 ORTEX Find function added to Stick mode. Find labels stay attached
while molecule rotates. Find labels are cleared using Label.
2-Apr-99 ORTEX Help updated and some comments on ORTEP III included
Several small changes to ORTEX.
31-Mar-99 Difabs updated .NEW has 3I4,2F8.0 and no need to remove the
non reflection data from the top of the LIST 4 .FCF file.
30-Mar-99 ORTEX Centroid defaults altered.
29-Mar-99 ORTEX Important changes to ORTEX. The ORTEP III feature of
ellipsoid smoothing is on the Ellipsoid SETUP Dialog. A minor bug which
showed up in Lattice Packing when an atom was on the origin is now fixed.
The defaults for unit cell display have been altered and the Extra Boxes
option has been relegated to the more options dialog.
Label operations in stick mode have been improved in Rotate and Edit.
The labels are toggled using the menu.
ORTEX citation changed to include ORTEP III.
24-Mar-99 ORTEX the last version of ORTEX had a bug. If the Label
function on the stick mode menu does not work then download the
21-Mar-99 ORTEX 256 mode colour stick mode improved to suit lap tops etc.
Some Setup options improved - A bug in Atom emphasis fixed (Setup Crosshatch),
overlap margin added to Setup. ORTEX help updated.
18-Mar-99 Oscail ORTEX RASTEP and RENDER Version 7d.
Oscail RASCOL.DEF and ORXWCOL.DEF added to the edit list.
ORTEX Molecule rotation action keys changed in stick and atom modes.
File for Render (RASTEP) now has a mouse operated editable colour map.
This makes the production of rendered colour simpler and better. The colour No.
to atom name conversion in ORXWCOL.DEF and RASCOL.DEF is easy to
examine and edit.
9-Mar-99 ORTEX eratic fault in free format read which caused trouble on
only some PCs fixed.
5-Mar-99 Oscail, ORTEX, File for Render and Render updated,
Changes made to add dashed bonds to centroids in rendered output.
OscailP, POWDIS and POWUTL small changes and Help improved.
1-Mar-99 Tutorial Data files easier to intsall. A .Bat file creates subdirectories
for the data files
24-Feb-99 Oscail can activate Paint Shop Pro 3 to View/Print .TIF files
generated by Render see Oscail Help for details
10-Feb-99 Genins Bug fixed.
4-Feb-99 ORTEX Bug in complete dimer fixed. Problem caused by the
strange position of UNIT instruction in .INS files extracted from
Cambridge Data Base fixed.
3-Feb-99 ORTEX bug which did not allow the limit of 9 defined H-Bond
or long contacts to be displayed in Atom mode has been fixed.
1-Feb-99 Version 7c. All programs revised. ORTEX now has red-green
stereo, rotation in atom mode and is more crash proof. All of the
other programs have been revised and recompiled using newer Windows
14-Jan-99 ORTEX7b,Oscail and ORTEX6f updated they can read each others files.
Both (one at a time) can work with Oscail. If a file called
orx6fd.def is in \orxcol Oscail looks for ORTEX6.exe in \exe.
13-Jan-99 ORTEX7 Oscail ABSEN GENINS GETSPG and FORMATS updated
17-Dec-98 XCAD7 bug which did not close the .MUB file fixed
9-Dec-98 XCAD7 updated
8-Dec-98 A WIN98 problem which only affected some PCs and
which was difficult to trace has been fixed.
All programs have been updated. Many bug fixes and some improvments.
FORMATS will now, when converting .XR, .PDB or .CIF to .INS will
only write .INS if it does not exist. If .INS exists TEST.INS is written.
Render and Batrend have been reduced in size. Many other changes.
24-Nov-98 XCAD7 CAD4 Data reduction program improved to make
further changes possible.
Oscail updated and XCAD7 added.
16-Nov-98 Oscail Bug in PFE action fixed
12-Nov-98 Version 7b
Node name change from ucg.ie to nuiGalway.ie
Oscail Help improved and more Edits via PFE with improved PFE access
across disc drives.
ORTEX 7b ORTEX will not allow a .INS file to be altered if AFIX
instructions are present. The LIST.INS and LISTU.INS files
will contain the result of an Edit even if AFIXs are present.
The default line width on all hard copy is doubled to 1 point.
It is still adjustable to any value.
CIFTAB 7b CIFTAB has better default operation and writes a .ALT file
which is setup to provide crystal details in paragraph form.
30-Oct-98 The WORD Templates for use with Ciftab were missing the
macro which inserted Greek pi this has now been fixed.
27-Oct-98 A Windows version of CIFTAB which works under Oscail is
available. A "local .CIF reference file" and WORD templates for WORD
pre and including WORD97 are provided which insert Greek characters
and sub/super scripts. Instructions are provided on installation and in
27-Oct-98 There are still some problems with WIN98 which are being examined.
19-Oct-98 ORTEX 7 Hardcopy bug fixed
19-Oct-98 SHELXL-97/2 SHELXS-97 and SHELX-86 recompiled
the .EXEs are smaller and programs behave as other Versions 7.
17-Oct-98 Windows-98 Oscail ORTEX and Powder Programs
Win-98 caused problems for ORTEX and a problem was also
encountered using a K6 processor. The ORTEX fortran has been
'modernised' all 'unstructured jumps' and computed GOTOs have
been replaced with modern IF THEN ELSEIF constructs.
A specific fix for the WIn-98 problem is included. ortex7.exe
is now smaller and slightly faster.
15-Oct-98 Rasmov error in drive id fixed
15-Oct-98 Tutorial and sample data sets available
11-Oct-98 Rasmov and Batrend. Generate movies of your molecule rotating.
The .tif files produced should be converted to .gif and placed in a gif movie.
11-Oct-98 ORTEX OSCAIL Bug in ORTEX .INS/.RES file selection fixed
Oscail Edit includes .RES and .TXT
5-Oct-98 Oscail and Render. FORMATS and File for Render (RASTEP)
adjusted to treat .INS cartesian files correctly.
4-Oct-98 ORTEX 7 menu item selection altered and a bug in symmop
2-Oct-98 ORTEX 7 possible bug in the operation of File for RENDER
fixed. The file ORXCOL.DEF which is used by File for Render to
define atom colours has been added to the files downloaded with ORTEX.
29-Sep-98 Oscail Shelx Help reorganised
29-Sep-98 Oscail - Shelx Help improved and common ShelxS/ShelxL
28-Sep-98 Bug in Shelx help Shelxs common instructions fixed
25-Sep-98 Oscail 7b provides editing of .INS with one mouse click
The excellent windows text editor PFE from A. Phillips (Lancaster University)
is used. The .INX, .LST and .ORT files may also be edited.
Windows help is provided for SHELXS and SHELXL i.e. the Standard SHELX
manual is Topicized and searchable.
16-Sep-98 All programs updated. Programs exit or return to Oscail if
suitable input file(s) do not exist in the current directory. Other
changes to several programs.
11-Sep-98 ORTEX HELP updated and black and white option on the system printer adjusted
10-Sep-98 ORTEX 7 Hardcopy options changed and a solution for the latest
versions of WORD via Windows Metafile output in black and white or colour
8-Sep-98 POWDIS and POWUTL improved,. h k l labels possible on powder peaks
5-Sep-98 The Powder Programs OscailP POWDIS, POWUTL and Help updated
2-Sep-98 ORTEX 7a Protein Options restored to Version 7.
31-Aug-98 File for RENDER and RENDER upgraded to Version 7. Their
proper use requires Oscail 7a but they are both stand alone Windows
28-Aug-98 ORTEX 7 POS.L function improved Labels now ignored using i or I.
26-Aug-98 ORTEX 7 Brighter Colours and ORTEX 6 .ORT files work if
covalent bonds were used.
OscailP, POWDIS and POWUTL upgraded and Windows Help added.
21-Aug-98 ORTEX 7 Window adjusted.
20-Aug-98 ORTEX 7 Negative Extra CELL boxes bug fixed.
19-Aug-98 ORTEX 7 On screen listing of Lattice Contacts improved.
Hardcopy Options under User Control for all devices.
17-Aug-98 Oscail ORTEX GENINS GETSPG and FORMATS all updated.
Oscail now provides Help on other programs.
12-Aug-98 ORTEX 7a Help improved
11-Aug-98 ORTEX 7a bugs in bond specs fixed
11-Aug-98 ORTEX 7a Help file organised into topics. Extra Boxes function
restored. Sample files restored
6-Aug-98 ORTEX 7a This version has new features and is smaller than older versions. There are many bug fixes and some of the programs internal operations are changed. Bonds now belong to classes and among the changes is the auto supression of bonds adjacent to centroids. Windows type Help has been added.
OLD .ORT files will not work properly with this version.
18-Jul-98 ORTEX 7 Centroid generation restored and bugs in Long Bonds
17-Jul-98 ORTEX 7 Colours adjusted and more defaults set
16-Jul-98 ORTEX 7 Add specific asymmetric unit and picture size updated
15-Jul-98 ORTEX 7 bug in POS.L fixed
15-Jul-98 ORTEX 7 more bugs fixed
14-Jul-98 ORTEX 7 A few bugs fixed
14-Jul-98 ORTEX Version 7 This version is faster and more like standard
windows than previous versions. This version may have a few bugs. Rotate using the left and right cursors
29-Jun-98 ABSEN output modified to make CELL swap in Orthorhombic
clearer. GENINS and GETSPG also updated. MANUAL has further advice
on the use of Orthorhombic non-standard settings.
24-Jun-98 ORTEX bug in Long Bonds Option fixed.
22-Jun-98 FORMATS .PDB to .INS conversion improved. MANUAL sections
on FORMATS and Oscail updated. Oscail's Change Directory window can be used to Rename or delete files.
22-Jun-98 File for Render (RASTEP) Drawn Atom Radii scaled so that
at 90% probability (Max) C - C just touch.
15-Jun-98 ORTEX LIST.INS and LISTU.INS CELL format changed to
a value that now suits proteins. MW2.INS via LISTU.INS works with Render.<br>
15-Jun-98 ORTEX bug which leaked memory resources causing the
program to lockup on repeated use of POSL fixed Manual updated.
14-Jun-98 Bug in ORTEX other options fixed. Manual updated.
12-Jun-98 Error in install.bat fixed for Render and Oscail
12-Jun-98 Render is now a Windows Program. Oscail updated
9-Jun-98 ORTEX Modified to deal with non-positive
definite atoms SHELXL reports list of non-positive definite
2-Jun-98 Oscail, ORTEX, RASTEP, FORMATS and Manual changed.
LISTU.INS a new ORTEX out put file contains symmetry rotated Uij
Oscail can use LISTU.INS as input.
20-May-98 MANUAL.DOC first version covering all programs.
18-May-98 RASTEP bug in H atoms fixed
16-May-98 RASTEP further modification to Ellipsoids which now
13-May-98 RASTEP further modification to Ellipsoid rotate
4-May-98 Results for Shelxl on P400 /Win95 fastest yet tested
30-Apr-98 RASTEP Modified bug in ellipsoid invert/rotate fixed
The invert option has been added to RASTEP to deal with
a problem with tiff viewers. Some viewers invert the picture
and I have made this the default. Paintshop Pro 3/4/5 does this
Corel 7 does not and will require no inversion.
27-Apr-98 RASTEP Plane and Light source follow inversion.
25-Apr-98 RASTEP operation speeded up Total defaults and Object inversion
24-APR-98 A plane or "Table" for the model has been added to RASTEP/RENDER
Oscail has also been updated. Bug in Border fixed.
23-Apr-98 New Shelxl speed test results
16-Apr-98 RASTEP/RENDER can draw dashed blue H-bonds see ORTEX manual
14-Apr-98 ORTEX manual updated
12-Apr-98 RASTEP ellipsoid options adjusted
10-Apr-98 RASTEP/RENDER can add unit cell outline
ORTEX colours made "brighter" to suit Notebook computers
See ORTEX manual for some tips on Notebook use
9-Apr-98 Isotropic non-H "ellipsoids" fixed in RASTEP
7-Apr-98 Improved Resolution selection in RASTEP
6-Apr-98 RASTER3D pictures under Windows from Shelx files using RASTEP
and RENDER modified for Shelx and Small molecules
29-Mar-98 Oscail-P for control of POWDIS and POWUTL added
Bug in POWDIS fixed.
25-Mar-98 GENINS bug fixed
13-Mar-98 ORTEX bug which could lead to a failure to find orxcol.def fixed
10-Mar-98 Oscail now half-works with Windows 3.1 (win32s) and Version 6f
7-Mar-98 Oscail 1a works better in low resolution and with poor
4-Mar-98 Win95/NT4.0 Only New Control Program Oscail will set
the Jobname and Directory and Run ABSEN, GETSPG, GENINS,
SHELXS-86, SHELXS-97, SHELXL-97-2, ORTEX and FORMATS.
This only works for Win95/NT4.0 and version 6f of all
of the programs.
25-Feb-97 ORTEX bug in long bond max fixed
19-Feb-97 SHELXL-97-2 compiled for windows
18-Feb-98 ORTEX Hardcopy has Colour in Fills Only Option
this give good black colour on inkjets, protein options
have been improved
FORMATS has a second option on PDB output for non-
27-Jan-98 ABSEN now has Space Group Frequencies added and
several bugs have been fixed.
All programs have an improved retention of last
directory used. It now works across drives.
18-Jan-98 ORTEX repeated use of ORTEX with the same Jobname and
different unit cell dimensions generated an error
this has been fixed.
13-Jan-98 ORTEX POSL works in two modes LIST or PICK the latter
allows selection of individual atoms.
7-Jan-98 ORTEX bug in .INS/.RES file selection fixed
7-Jan-98 ORTEX bug in Stop Geom function which set NEW.INS fixed
4-Jan-98 ORTEX Version 6e
Fragment Delete function added.
30-Dec-97 ORTEX Bug in *.RES as input fixed.
23-Dec-97 ORTEX Version 6d
Window resize works in all modes
Specific STOP functions for GEOM and POSL
Bug in SPG.LIB SG 62 fixed ABSEN updated
. 15-Dec-97 SHELXL-97 HKLF MATRIX bug fixed
12-Dec-97 ORTEX Sample .INS files added
12-Dec-97 ORTEX Input file selection improved
9-Dec-97 ORTEX interaction with Shelxs and Shelxl improved
new versions of Shelxs-86 and Genins
28-Nov-97 ORTEX treats SHELXS-86 and SHELXS-97 files in the same way.
24-Nov-97 ORTEX POSL improved. New SHELXL-97 compilation
19-Nov-97 ORTEX Line width adjustable on all hardcopy.
13-Nov-97 Shelxl-97 minor change in presentation.
10-Nov-97 SHELXL-97 windows version.
5-Nov-97 ORTEX HP-GL2 and HP-GL are available. These suit WORD 6 and
later and Older software respectively e.g. Corel well with plain HP-GL.
31-Oct-97 ORTEX Version 6c persistent bug in PLANES output fixed
A bug in Centroid generation has also been fixed
ORTEX file operations better organised.
Minor changes to ABSEN GETSPG FORMATS and GENINS.
21-Oct-97 ORTEX Stick mode defaults adjustment improved.
20-Oct-97 ORTEX 6 postscript plots are now adjustable in size
a bug which affected atom label size has been fixed
ORTEX manual improved.
18-Oct-97 ORTEX 5m DOS version updated to suit Shelx-97 several improvments
16-Oct-97 ORTEX dashed bonds may have the same no. of lines as normal
bonds and this is adjustable under defaults.
13-Oct-97 ABSEN improved
13-Oct-97 ORTEX Version 6b. Zoom function added to stick mode edit
FORMATS updated to suit SHELX-97.
9-Oct-97 ORTEX esd from .CIF modified to allow for SHELX-97
RESET command available always
7-Oct-97 ORTEX The POSL routine's ability to lock up the PC has been fixed.
2-Oct-97 The Fault in ORTEX 6a ellipsoid drawing has been fixed
22-Sep-97 ORTEX ABSEN FORMATS GETSPG GENINS SPG.LIB improved
18-Sep-97 ORTEX can add Qs from the Diff Map i.e. less file editing
28-Aug-97 SHELXL installation file bug fixed
ORTEX the routine which reads the SYMM ops has been changed old style SYMM -X,0.5+Y,0.5-Z still works but new style SYMM -x,y+1/2,-z+1/2 also works as well as a mixture of both !!
21-Aug-97 ORTEX minor bugs in GEOM and PLANES removed
19-Aug-97 ORTEX can do PLANES calculations results which are in *.GEO
may be sent directly to LPT1:
Brighter Blue for dashed H-Bonds
12-Aug-97 GENINS bug fixed
11-Aug-97 ORTEX Version 6a Bond drawing changed to allow more and mixed
bond types. Bond selection improved
4-Aug-97 ORTEX code reduced several bugs fixed
FORMATS improved and now a windows program
ABSEN a bug fixed GENINS and GETSPG improved
14-Jul-97 ORTEX Automatic dimer completion added
10-Jul-97 ORTEX Stick mode changed and Direct printing added
8-Jul-97 ORTEX Delete and and Rename functions can now be used in the
same Ortex run. Isotropic atoms now treated properly.
7-Jul-97 ORTEX file to set HP laser printers to HPGL2 mode (if they can
do so) added to make direct printing of HPGL files.
4-Jul-97 ORTEX postscript bug fixed
XCAD, FORMATS, GEOM and DIFABS
recompiled using F90 and available on balor
3-Jul-97 ORTEX postscript files changed to suit GSVIEW several other small changes
30-Jun-97 ORTEX CGM hard copy included, SPG.LIB modified
28-Jun-97 ORTEX hard copy atom fill bug fixed
14-Jun-97 ORTEX remembers last directory used many small changes
13-Jun-97 ORTEX 6 Zoom function restored to atom mode bond
colour adjustable and several other changes to
9-Jun-97 ORTEX for Windows Version 6
3-Jun-97 Flat Molecule bug in ORTEX fixed
26-May-96 Shelxl now has .INS overwrite option
14-May-96 ORTEX draw atom radii bug fixed
13-May-97 ORTEX Q atom bug fixed
12-May-97 Delete Bonds function added to ORTEX.
8-May-97 ORTEX 5L Covalent bonds based on adjustable covalent radii are
now the default. Other minor changes to increase speed.
22-Apr-97 Bug in Windows version of Shelxl fixed and Dos version added
15-Apr-97 New Windows versions of ABSEN GENINS GETSPG SHELXS and SHELXL
6-Mar-97 ORTEX Stick mode operations Findsym and Symmop now give correct
interpretation of Cell Fill mode.
25-Feb-97 Integration with Shelx improved. Delete and Rename improved
with the addition of a Purge command. Results of Atom delete and
and rename now appear in the *.INS file.
6-Feb-97 GENINS improved mean atomic vol. per non-H computed and other
changes to make GENINS - SHELX86 - ORTEX simpler.
29-Jan-97 GENINS can add an unlimited number of comment lines to both
*.INS and *.INX files.
24-Jan-97 ShelxS modified to allow REM comments
17-Jan-97 GENINS and GETSPG altered to retain Space Group Comment in all
SHELX and ORTEX operations.
3-Jan-97 Error in SPG.LIB fixed
23-Dec-96 ORTEX 5j Atoms deleted in stick mode also deleted in atom mode
Bond Width Adjustable. Large diameter bonds and strong perspective
can be very effective in illustrations (See the C60 example)
Atoms colours now shade from the position defined not from 100%
hue as heretofore.
12-Dec-96 Plot file sizes on all devices adjusted and Manual instructions
on plot files simplified.
5-Dec-96 Atom sizes adjusted.
3-Dec-96 Bug in isotropic atom size removed.
3-Dec-96 ORTEX colours altered to suit shaded colour. Overlap defaults
changed. Spheres proportional to covalent radii may be drawn
for all types of input including cartesian.
1-Dec-96 Manual updated and minor bugs removed.
27-Nov-96 Shaded Colour bug removed
27-Nov-96 Postscript output improved. Plot size is more easily adjusted
Postscript Shaded Greyscales output is also available.
18-Nov-96 Bug which dropped atom labels at right edge of hpgl plots fixed.
Covalent Radii option improved.
11-Nov-96 Atom Colour selection improved.
5-Nov-96 ORTEX 5i PART 1 sections only is the default and this may be relaxed
Atom Labels may be with or without brackets C(11) or C11.
24-Oct-96 POS.L function improved. FORMATS converts *.INS to *.PDB with
retention of residue name and number.
18-Oct-96 ORTEX 5h first time ORTEX users found a bug in Atom mode
this has been fixed
16-Oct-96 ORTEX 5h A postscript output has been added which can be used for
electronic publication. A label positioning function is also
provided. 8-Oct-96 ORTEX 5g H-atom size has been made adjustable to suit structures
determined at low temperatures. The comment line added by
the symm op. extraction routine is not dropped in the *.EDT file.
Minor changes have been made to other areas.
26-Aug-96 ORTEX 5f has been tested with Windows NT 4.0 without problems.
The Space Group table has been upgraded and the programs which
directly access it have been altered. The new Space Group Table
will not work with the old versions of GETSPG and GENINS.
All Space Groups with 2nd choice origins which show up an
inversion centre (24 in total) are now included in full.
The default bond type for centroids has been changed to 15.
12-Aug-96 Further tests on HPGL into WORD 7 have been made and the
best solution yet found is described in the manual.
10-Aug-96 A bug in symmetry related non-bonded atoms in stick mode fixed.
6-Aug-96 The manual section which describes inserting HPGL into WORD
via MSDRAW has been updated. The system has been tested with
the Win95/WORD 7 32 bit import filter.
31-Jul-96 GEOM parallel planes bug fixed.
29-Jul-96 GENINS and GETSPG improved.
1-Jul-96 ORTEX Stick and Atom mode H-bonds now share common min. and max.
Which can be altered in Stick Mode defaults.
GENINS and GETSPG can search for Space Group by Name of Number.
28-Jun-96 Manual updated.
27-Jun-96 ORTEX minor bug in NEW fixed.
26-Jun-96 ORTEX 5e Stick mode edit can add H-bonds by clicking atom pairs
these H-bonds obey symmetry operations and are suitable for
proteins where it is not possible or wise to name all atoms uniquely
Other options to allow ORTEX work from protein *.INS/*.RES files.
17-Jun-96 ORTEX Zoom added to Stick mode edit .
9-Jun-96 ORTEX symmops in stick mode fixed.
9-Jun-96 ORTEX rotation reset bug fixed.
6-Jun-96 ORTEX manual updated.
5-Jun-96 FORMATS cell connectivity bug in *.XR files fixed.
4-Jun-96 ORTEX 5d options to allow fixed format input, input debug and to allow H* and OW* to be dropped added. This inter alia makes anisotropically refined proteins easier to handle. FORMATS and GEOM altered to suit protein structures.
File formats output by ORTEX and other programs adjusted.
30-May-96 ORTEX STICK mode retains colour coding of h-bonds/ contacts.
28-May-96 Bug in stick mode atom based lattice pack fixed.
21-May-96 ORTEX 5c STICK mode shows cell pack from ATOM mode. ORTEX defaults altered to be less conservative wrt to PC power. GENINS upgraded. It now generates *.INS (and *.INX), adds SYMM ops and SFAC and UNIT if the molecular formula is gived.
17-APR-96 Atoms with no numbers allowed in hpgl atom labels. The characters from ASCII 39 up are also permitted. Use of ASCII 39-47 will exclude a C1' from the C sort. The permitted characters include '*-+,./
16-APR-96 View Distance in cm and Atom Size in %Probability.
29-Mar-96 Atom on origin bug in cell pack fixed.
26-Mar-96 ORTEX 5b Stick mode e-map editing improved. Rename and delete can be combined making Paperless Crystallography easier.
25-Mar-96 ORTEX Rotation speed in stick mode doubled and program tested to 2500 atoms.
23-Mar-96 ORTEX 2 Bugs which slowed stick mode rotation rate and sometimes lost orientation matrix on return from Atom to Stick fixed
22-Mar-96 ORTEX 5a H-bond and long contacts set in Atom mode retained in Stick Mode.
20-Mar-96 Bugs in EDIT and Zoom Plot files fixed
17-Mar-96 ORTEX Version 5
All the functions of ORIN, SORTX and ORTEX are combined in ORTEX. The internal operations of ORTEX have been altered to give better front rear discrimination in Stick Mode. A Zoom function is available in Atom Mode.
10-Mar-96 SORTX bug in extra boxes fixed.
5-Mar-96 SORTX and ORTEX centroid handling changed and improved.
4-Mar-96 ORTEX title bug in deskjet files fixed.
29-Feb-96 SORTX speed increased without loss of perspective or front/back colour distinction. Rotation Speed (using a moderate sized example) exceeds the max keyboard rate on a pentium 75 using Windows95. The output file is now *.EDT and bond/angle ESDs are now on screen.
20-FEB-96 ORTEX 4b
SORTX now has input file generation + ESDs on dihedrals. and variable size atom labels.
All programs updated.
8-FEB-96 ORTEX atom limit now 2,500 atoms.
7-FEB-96 ORTEX bug in overlap for large strutures fixed.
6-FEB-96 Atom name case fixing routine added to ORIN and ORTEX.
for all programs except ORTEX which is still 1,667 atoms
routines. Common atom limit for all programs of 2,500 atoms FORMATS a new file conversion utility replaces several old 5-FEB-96 ORTEX 4a
SORTX ESD bug when H atoms excluded fixed.
17-JAN-96 ORTEX 4
SHELX86 PC version *.RES does not drop HKLF reorientation mat.
GETSPG improved all non-standard Orthorhombic settings inc.
ORIN runs directly on SHELX86 *.RES
SORTX Geom. function easier to use. Right mouse button for calc.
1-DEC-95 ORTEX 3.2
27-NOV-95 GENINS added and GETSPG improved.
21-NOV-95 ORTEX and SORTX function NEW added.
20-NOV-95 ORTEX All Bonds may be set to same type in ORTEX.
31-OCT-95 ORTEX Lattice search from non 55501 fixed.
20-OCT-95 ORIN Centroid distance limits adjustable.
27-SEP-95 SORTX Rounding bug in angle calc. fixed.
7-SEP-95 SORTX Delete - Rename bug fixed.
25-AUG-95 PLANES improved.
22-AUG-95 SORTX Geom. function replaces Dist.
15-Aug-95 ANGLES replaced by GEOM.
LIST.INS now fixed.
Offset atom labels of adjustable size of type C(10) added.
8-Aug-95 ORTEX 3.1d
19-JUL-95 ORTEX LIST.INS file improved.
18-JUL-95 Bug in INSTALL.BAT fixed.
XRSH now free format on all including the first 2 lines.
14-JUL-95 ORTEX bug in Not all crosshatch option fixed.
Colours adjustable as ORTEX runs and atom radii option added.
7-JUL-95 ORTEX 3.1c 3-JUL-95 ORTEX Atom label colours adjusted and Manual updated.
22-JUN-95 ORIN options improved.
and colour maps on all devices visible within ORTEX.
21-JUN-95 ORTEX 3.1b New Atom colour selection with unlimited atom lists
SORTX improved selection of CELL+symmops+non-bonded atoms.
suit WORD 6 colour import filter HPGLIMP.FLT Ver 1.9.7 5-4-94
13-JUN-95 ORTEX atom colour definitions simplified and HPGL adjusted to
2-JUN-95 SORTX symmop functions improved.
31-MAY-95 SORTX does not crash if *.INS is absent
29-MAY-95 ORTEX cell fill mode symmetry labels fixed
27-MAY-95 SORTX atom find extended to symmetry related atoms
improved. ORTEX speed increased
Lattice Search improved, Atom colour bug fixed, CGM colour
26-MAY-95 ORTEX 3.1a
20-MAY-95 SORTX atom find bug fixed and ORTEX coincident atom warning added
15-MAY-95 ORIN options increased. ORTEX shaded colour CGM and DeskJET from
13-MAY-95 Auto Centroids added. SORTX finds symmetry related atoms
11-MAY-95 Ortex Version 3.1